摘要
文章采用Material studio软件中CASTEP模块,利用第一性原理及广义梯度近似法,对单斜相BiVO_4光催化性能进行模拟计算。考察了其带隙、态密度、光学性质等。计算结果表明BiVO_4是良好的窄带隙半导体材料,对紫外光及可见光都有明显的吸收。
In the paper, of monoclinic BiVO4 photocatalytic properties are simulated by Material studio software CASTEP module, using first principle and generalized gradient approximation. Its band gap, density of states and optical properties has been investigated. The results show BiVO4 is narrow bandgap semiconductor materials, ultraviolet and visible light absorption are obvious.
出处
《广东化工》
CAS
2016年第13期12-13,共2页
Guangdong Chemical Industry
基金
海南省大学生创新训练项目(20140066)
